Try beta.chemspider
3,5-Dichlorobenzoic acid
c1c(cc(cc1Cl)Cl)C(=O)O
InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
CXKCZFDUOYMOOP-UHFFFAOYSA-N
CSID:5606, http://www.chemspider.com/Chemical-Structure.5606.html (accessed 21:20, May 10, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.16 Log Kow (Exper. database match) = 3.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.27 (Adapted Stein & Brown method) Melting Pt (deg C): 88.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-005 (Modified Grain method) MP (exp database): 188 deg C Subcooled liquid VP: 0.00182 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 133.2 log Kow used: 3.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 147 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.387 mg/L Wat Sol (Exper. database match) = 147.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-008 atm-m3/mole Group Method: 3.30E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.774E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (exp database) Log Kaw used: -5.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4686 Biowin2 (Non-Linear Model) : 0.2121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4517 (weeks-months) Biowin4 (Primary Survey Model) : 3.2492 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5578 Biowin6 (MITI Non-Linear Model): 0.3494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0108 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.243 Pa (0.00182 mm Hg) Log Koa (Koawin est ): 8.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-005 Octanol/air (Koa) model: 0.000101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000446 Mackay model : 0.000988 Octanol/air (Koa) model: 0.00801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7832 E-12 cm3/molecule-sec Half-Life = 13.656 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.01 Log Koc: 1.580 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.00 (expkow database) Volatilization from Water: Henry LC: 3.3E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.452E+004 hours (1022 days) Half-Life from Model Lake : 2.676E+005 hours (1.115E+004 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.225 328 1000 Water 13.4 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.306 8.1e+003 0 Persistence Time: 1.68e+003 hr
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